![2-[(4-Methylphenyl)thio]acetonitrile structure](/static/products/2168/21681-88-9.webp)
2-[(4-Methylphenyl)thio]acetonitrile
TL;DR: 2-[(4-Methylphenyl)thio]acetonitrile (CAS 21681-88-9) is a chemical compound with molecular formula C9H9NS and molecular weight 163.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(4-methylphenyl)sulfanylacetonitrile
Also Known As: 2-(p-Tolylthio)acetonitrile, 2-[(4-Methylphenyl)thio]acetonitrile, 2-(4-methylphenyl)sulfanylacetonitrile, (4-methylphenylthio)acetonitrile, 4-methylphenylthioacetonitrile
| Molecular Formula | C9H9NS |
|---|---|
| Molecular Weight | 163.05 g/mol |
| LogP | 2.6107 |
| Topological Polar Surface Area | 23.79 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 163.04558 |
| Heavy Atoms | 11 |
| Complexity | 257.88638 |
Chemical Identifiers
| CAS Number | 21681-88-9 |
|---|---|
| SMILES | CC1=CC=C(C=C1)SCC#N |
Product Overview
2-[(4-Methylphenyl)thio]acetonitrile (CAS 21681-88-9), with molecular formula C9H9NS and molecular weight 163.05 g/mol. IUPAC: 2-(4-methylphenyl)sulfanylacetonitrile.
Chemical Property Profile of 2-[(4-Methylphenyl)thio]acetonitrile
Property Insights of 2-[(4-Methylphenyl)thio]acetonitrile
The XLogP value of 2.6107 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-[(4-Methylphenyl)thio]acetonitrile. With a topological polar surface area (TPSA) of 23.79 Ų, 2-[(4-Methylphenyl)thio]acetonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-[(4-Methylphenyl)thio]acetonitrile has 0 hydrogen bond donor(s) and 2 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 2-[(4-Methylphenyl)thio]acetonitrile?
The CAS number of 2-[(4-Methylphenyl)thio]acetonitrile is 21681-88-9.
What is the molecular formula of 2-[(4-Methylphenyl)thio]acetonitrile?
The molecular formula of 2-[(4-Methylphenyl)thio]acetonitrile is C9H9NS.
What is the molecular weight of 2-[(4-Methylphenyl)thio]acetonitrile?
The molecular weight of 2-[(4-Methylphenyl)thio]acetonitrile is 163.05 g/mol.
Where can I buy 2-[(4-Methylphenyl)thio]acetonitrile?
You can request a quote for 2-[(4-Methylphenyl)thio]acetonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-[(4-Methylphenyl)thio]acetonitrile?
Yes, KEHONG BIO provides custom synthesis services for 2-[(4-Methylphenyl)thio]acetonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.